DFT Analysis of the Indium-Antimony-Vacancy Cluster in Silicon

Abstract:

A cluster comprising of indium, antimony and a vacancy in silicon is analysed using the planewave pseudopotential technique. This cluster has a strong binding energy that inhibits indium diffusion after high temperature anneal cycles. Difficulties associated with the simulation of a vacancy using the supercell approach are initially highlighted. In comparison, the indium-antimony-vacancy cluster reveals stronger distortions and reduction in relaxation volume. The indium atom in the relaxed cluster shows nearly six-fold coordination whereas the antimony atom acquires four neighbours. Due to the low symmetry of the centre, in constrast to the isolated vacancy there is no propensity for a Jahn-Teller effect. It gives rise to two defect levels in the bandgap.

• Periodical: Defect and Diffusion Forum (Volumes 245-246)
• Pages: 29-38
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.245-246.29
• Online since: October 2005
• Authors: M.M. De Souza, Jonathan P. Goss
• Keywords: Antimony, Density Function Theory (DFT), Indium, Planewave, Pseudopotential, Vacancy Cluster

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